Opened 7 months ago

Closed 7 months ago

#17131 closed defect (duplicate)

Crash on Mac waking from sleep

Reported by: chimerax-bug-report@… Owned by: Tom Goddard
Priority: normal Milestone:
Component: Window Toolkit Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

The following bug report has been submitted:
Platform:        macOS-14.6.1-arm64-arm-64bit
ChimeraX Version: 1.9 (2024-12-11 19:11:19 UTC)
Description
Last time you used ChimeraX it crashed.
This is a known crash that we are unable to fix. Here is information that may help you avoid this crash. The Qt window toolkit crashed due to a display configuration change, typically when waking from sleep or when an external display is disconnected or connected. This has only been seen on Mac computers. We hope a newer version of Qt will fix it. We update ChimeraX daily builds whenever a new Qt is released. You can check here https://www.cgl.ucsf.edu/chimerax/docs/troubleshoot.html#macdisplay to see if it has been fixed in a newer ChimeraX.
Fatal Python error: Segmentation fault

Thread 0x00000003110f7000 (most recent call first):
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 579 in _handle_results
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap

Thread 0x00000003100eb000 (most recent call first):
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 531 in _handle_tasks
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap

Thread 0x000000030f0df000 (most recent call first):
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/selectors.py", line 415 in select
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/connection.py", line 930 in wait
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 502 in _wait_for_updates
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 522 in _handle_workers
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap

Thread 0x000000030e0d3000 (most recent call first):
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap

Thread 0x000000030d0c7000 (most recent call first):
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap

Thread 0x000000030c0bb000 (most recent call first):
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap

Thread 0x000000030b0af000 (most recent call first):
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap

Thread 0x000000030a0a3000 (most recent call first):
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap

Thread 0x0000000309097000 (most recent call first):
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap

Thread 0x000000030808b000 (most recent call first):
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap

Thread 0x000000030707f000 (most recent call first):
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap

Thread 0x0000000306073000 (most recent call first):
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap

Thread 0x0000000305067000 (most recent call first):
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap

Current thread 0x00000001f2858f40 (most recent call first):
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/ui/gui.py", line 330 in event_loop
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/__main__.py", line 1054 in init
  File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/__main__.py", line 1217 in 
  File "", line 88 in _run_code
  File "", line 198 in _run_module_as_main

Extension modules: chimerax.arrays._arrays, numpy.core._multiarray_umath, numpy.core._multiarray_tests, numpy.linalg._umath_linalg, numpy.fft._pocketfft_internal, numpy.random._common, numpy.random.bit_generator, numpy.random._bounded_integers, numpy.random._mt19937, numpy.random.mtrand, numpy.random._philox, numpy.random._pcg64, numpy.random._sfc64, numpy.random._generator, chimerax.geometry._geometry, PyQt6.QtCore, PyQt6.QtGui, PyQt6.QtWidgets, PyQt6.QtNetwork, PyQt6.QtPrintSupport, PyQt6.QtWebChannel, PyQt6.QtWebEngineCore, PyQt6.QtWebEngineWidgets, chimerax.atomic_lib._load_libs, tinyarray, chimerax.atomic.cymol, chimerax.atomic.cytmpl, chimerax.map._map, charset_normalizer.md, requests.packages.charset_normalizer.md, requests.packages.chardet.md, PIL._imaging, kiwisolver._cext, OpenGL_accelerate.errorchecker, OpenGL_accelerate.wrapper, OpenGL_accelerate.formathandler, OpenGL_accelerate.arraydatatype, OpenGL_accelerate.latebind, OpenGL_accelerate.vbo, chimerax.pdb_lib._load_libs, chimerax.surface._surface, chimerax.core._mac_util, OpenGL_accelerate.numpy_formathandler, OpenGL_accelerate.nones_formathandler, lz4._version, lz4.frame._frame, msgpack._cmsgpack, chimerax.core._serialize, PyQt6.QtOpenGL, PyQt6.QtOpenGLWidgets, chimerax.atomic._ribbons, chimerax.graphics._graphics, chimerax.mmcif._mmcif, chimerax.mmcif.mmcif, chimerax.pdb._pdbio, lxml._elementpath, lxml.etree, chimerax.atom_search.ast, chimerax.chem_group._chem_group, PIL._imagingmath, chimerax.alignment_algs._sw, chimerax.dssp._dssp, chimerax.alignment_algs._nw (total: 63)


{"app_name":"ChimeraX","timestamp":"2025-03-19 13:13:25.00 +0100","app_version":"1.9.0","slice_uuid":"17982d98-65bc-3327-8526-577ec996453c","build_version":"1.9.0.0","platform":1,"bundleID":"edu.ucsf.cgl.ChimeraX","share_with_app_devs":0,"is_first_party":0,"bug_type":"309","os_version":"macOS 14.6.1 (23G93)","roots_installed":0,"name":"ChimeraX","incident_id":"F133D96A-5022-4BEA-8BCF-F3089C81075E"}
{
  "uptime" : 15000,
  "procRole" : "Foreground",
  "version" : 2,
  "userID" : 501,
  "deployVersion" : 210,
  "modelCode" : "Mac14,9",
  "coalitionID" : 1610,
  "osVersion" : {
    "train" : "macOS 14.6.1",
    "build" : "23G93",
    "releaseType" : "User"
  },
  "captureTime" : "2025-03-19 13:13:01.5478 +0100",
  "codeSigningMonitor" : 1,
  "incident" : "F133D96A-5022-4BEA-8BCF-F3089C81075E",
  "pid" : 1607,
  "translated" : false,
  "cpuType" : "ARM-64",
  "roots_installed" : 0,
  "bug_type" : "309",
  "procLaunch" : "2025-03-19 09:15:19.3595 +0100",
  "procStartAbsTime" : 24155123195,
  "procExitAbsTime" : 366442060614,
  "procName" : "ChimeraX",
  "procPath" : "\/Applications\/ChimeraX-1.9.app\/Contents\/MacOS\/ChimeraX",
  "bundleInfo" : {"CFBundleShortVersionString":"1.9.0","CFBundleVersion":"1.9.0.0","CFBundleIdentifier":"edu.ucsf.cgl.ChimeraX"},
  "storeInfo" : {"deviceIdentifierForVendor":"C5B03F29-781E-5981-B62A-D9CB0762ED5F","thirdParty":true},
  "parentProc" : "launchd",
  "parentPid" : 1,
  "coalitionName" : "edu.ucsf.cgl.ChimeraX",
  "crashReporterKey" : "CB4E980A-0873-E1D5-EDCE-43B1A3755214",
  "codeSigningID" : "edu.ucsf.cgl.ChimeraX",
  "codeSigningTeamID" : "LWV8X224YF",
  "codeSigningFlags" : 570491649,
  "codeSigningValidationCategory" : 6,
  "codeSigningTrustLevel" : 4294967295,
  "instructionByteStream" : {"beforePC":"fyMD1f17v6n9AwCRd+D\/l78DAJH9e8Go\/w9f1sADX9YQKYDSARAA1A==","atPC":"AwEAVH8jA9X9e7+p\/QMAkWzg\/5e\/AwCR\/XvBqP8PX9bAA1\/WcAqA0g=="},
  "sleepWakeUUID" : "3120983D-03FA-44E9-BBF1-4FAF96DFBCAB",
  "sip" : "enabled",
  "vmRegionInfo" : "0x23fa6bdc2e18 is not in any region.  Bytes after previous region: 39077422050841  Bytes before following region: 65994657878504\n      REGION TYPE                    START - END         [ VSIZE] PRT\/MAX SHRMOD  REGION DETAIL\n      commpage (reserved)        1000000000-7000000000   [384.0G] ---\/--- SM=NUL  reserved VM address space (unallocated)\n--->  GAP OF 0x5f9000000000 BYTES\n      MALLOC_NANO              600000000000-600020000000 [512.0M] rw-\/rwx SM=PRV  ",
  "exception" : {"codes":"0x0000000000000001, 0x0000a3fa6bdc2e18","rawCodes":[1,180295946743320],"type":"EXC_BAD_ACCESS","signal":"SIGSEGV","subtype":"KERN_INVALID_ADDRESS at 0x0000a3fa6bdc2e18 -> 0x000023fa6bdc2e18 (possible pointer authentication failure)"},
  "termination" : {"flags":0,"code":11,"namespace":"SIGNAL","indicator":"Segmentation fault: 11","byProc":"ChimeraX","byPid":1607},
  "vmregioninfo" : "0x23fa6bdc2e18 is not in any region.  Bytes after previous region: 39077422050841  Bytes before following region: 65994657878504\n      REGION TYPE                    START - END         [ VSIZE] PRT\/MAX SHRMOD  REGION DETAIL\n      commpage (reserved)        1000000000-7000000000   [384.0G] ---\/--- SM=NUL  reserved VM address space (unallocated)\n--->  GAP OF 0x5f9000000000 BYTES\n      MALLOC_NANO              600000000000-600020000000 [512.0M] rw-\/rwx SM=PRV  ",
  "extMods" : {"caller":{"thread_create":0,"thread_set_state":0,"task_for_pid":0},"system":{"thread_create":0,"thread_set_state":0,"task_for_pid":0},"targeted":{"thread_create":0,"thread_set_state":0,"task_for_pid":0},"warnings":0},
  "faultingThread" : 0,
  "threads" : 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  "vmSummary" : "ReadOnly portion of Libraries: Total=1.6G resident=0K(0%) swapped_out_or_unallocated=1.6G(100%)\nWritable regions: Total=3.2G written=0K(0%) resident=0K(0%) swapped_out=0K(0%) unallocated=3.2G(100%)\n\n                                VIRTUAL   REGION \nREGION TYPE                        SIZE    COUNT (non-coalesced) \n===========                     =======  ======= \nAccelerate framework               384K        3 \nActivity Tracing                   256K        1 \nCG image                           672K       38 \nColorSync                          672K       31 \nCoreAnimation                     1632K       98 \nCoreGraphics                        48K        3 \nCoreServices                       624K        2 \nCoreUI image data                 5104K       50 \nFoundation                          48K        2 \nKernel Alloc Once                   32K        1 \nMALLOC                             2.4G      114 \nMALLOC guard page                  192K       12 \nMach message                        64K        3 \nOpenGL GLSL                        384K        4 \nSTACK GUARD                       56.9M       56 \nStack                            403.4M       56 \nVM_ALLOCATE                      281.6M      230 \nVM_ALLOCATE (reserved)           128.0M        1         reserved VM address space (unallocated)\n__AUTH                            3371K      569 \n__AUTH_CONST                      40.9M      823 \n__CTF                               824        1 \n__DATA                            26.2M      978 \n__DATA_CONST                      52.0M      992 \n__DATA_DIRTY                      2902K      323 \n__FONT_DATA                        2352        1 \n__GLSLBUILTINS                    5174K        1 \n__INFO_FILTER                         8        1 \n__LINKEDIT                       555.8M      163 \n__OBJC_RO                         71.9M        1 \n__OBJC_RW                         2200K        1 \n__TEXT                             1.1G     1010 \ndyld private memory                320K        4 \nmapped file                      543.3M       87 \nshared memory                     3184K       24 \n===========                     =======  ======= \nTOTAL                              5.6G     5684 \nTOTAL, minus reserved VM space     5.5G     5684 \n",
  "legacyInfo" : {
  "threadTriggered" : {
    "name" : "CrBrowserMain",
    "queue" : "com.apple.main-thread"
  }
},
  "logWritingSignature" : "7b2022b2f25c961f38ce693701f8925bec3daa9e",
  "trialInfo" : {
  "rollouts" : [
    {
      "rolloutId" : "644114de41e7236e6177f9bd",
      "factorPackIds" : {

      },
      "deploymentId" : 240000013
    },
    {
      "rolloutId" : "6112d17137f5d11121dcd4e2",
      "factorPackIds" : {

      },
      "deploymentId" : 240000570
    }
  ],
  "experiments" : [

  ]
}
}
===== Log before crash start =====
Startup Messages  
---  
note | available bundle cache has not been initialized yet  
  
You can double click a model's Name or ID in the model panel to edit those
fields  
UCSF ChimeraX version: 1.9 (2024-12-11)  
© 2016-2024 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> open
> /Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen_DQH_base.cxs

opened ChimeraX session  

> select #1

22 atoms, 24 bonds, 1 residue, 1 model selected  

> ui tool show Contacts

> contacts sel ignoreHiddenModels true log true
    
    
    Allowed overlap: -0.4
    H-bond overlap reduction: 0.4
    Ignore contacts between atoms separated by 4 bonds or less
    Detect intra-residue contacts: False
    Detect intra-molecule contacts: True
    
    34 contacts
           atom1                  atom2           overlap  distance
    DQH #1/A DQH 402 O27  8fen #2/A THR 143 OG1    0.281    2.279
    DQH #1/A DQH 402 C5   8fen #2/A LEU 207 CD1    0.265    3.195
    DQH #1/A DQH 402 O23  8fen #2/A ASN 148 OD1    0.257    2.283
    DQH #1/A DQH 402 O27  8fen #2/A THR 143 HG1    0.201    1.859
    DQH #1/A DQH 402 O13  8fen #2/A THR 143 OG1    0.174    2.346
    DQH #1/A DQH 402 C10  8fen #2/A THR 143 OG1    0.172    3.208
    DQH #1/A DQH 402 C10  8fen #2/A THR 143 HG1    0.148    2.732
    DQH #1/A DQH 402 O23  8fen #2/A ASN 148 CG     0.078    3.082
    DQH #1/A DQH 402 C16  8fen #2/A GLN 242 OE1    0.046    3.194
    DQH #1/A DQH 402 C9   8fen #2/A THR 143 OG1    0.044    3.066
    DQH #1/A DQH 402 O13  8fen #2/A THR 143 HG1    0.042    1.978
    DQH #1/A DQH 402 O13  8fen #2/A TYR 178 HH     0.010    2.010
    DQH #1/A DQH 402 C9   8fen #2/A THR 143 HG1    -0.040    2.650
    DQH #1/A DQH 402 O24  8fen #2/A GLN 242 OE1    -0.082    2.622
    DQH #1/A DQH 402 O24  8fen #2/A ASN 148 HD21   -0.115    2.175
    DQH #1/A DQH 402 O27  8fen #2/A ALA 144 H      -0.123    2.183
    DQH #1/A DQH 402 O27  8fen #2/A ALA 144 N      -0.127    2.812
    DQH #1/A DQH 402 O27  8fen #2/A ALA 144 HB3    -0.130    2.590
    DQH #1/A DQH 402 C4   8fen #2/A LEU 207 CD1    -0.154    3.464
    DQH #1/A DQH 402 O24  8fen #2/A ASN 148 ND2    -0.157    2.842
    DQH #1/A DQH 402 O27  8fen #2/A ALA 144 CB     -0.159    3.319
    DQH #1/A DQH 402 C5   8fen #2/A LEU 207 HD12   -0.194    2.954
    DQH #1/A DQH 402 O13  8fen #2/A TYR 178 OH     -0.216    2.736
    DQH #1/A DQH 402 C5   8fen #2/A LEU 207 HD13   -0.229    2.989
    DQH #1/A DQH 402 C17  8fen #2/A GLN 242 OE1    -0.233    3.323
    DQH #1/A DQH 402 O13  8fen #2/A THR 143 CB     -0.241    3.361
    DQH #1/A DQH 402 C19  8fen #2/A ALA 144 HB3    -0.287    3.047
    DQH #1/A DQH 402 O27  8fen #2/A ALA 144 CA     -0.298    3.458
    DQH #1/A DQH 402 C18  8fen #2/A ASN 148 OD1    -0.309    3.399
    DQH #1/A DQH 402 C19  8fen #2/A GLY 145 N      -0.356    3.741
    DQH #1/A DQH 402 C5   8fen #2/A LEU 207 HD11   -0.363    3.123
    DQH #1/A DQH 402 C4   8fen #2/A LEU 207 HD12   -0.372    2.982
    DQH #1/A DQH 402 C15  8fen #2/A ALA 144 HB3    -0.375    3.135
    DQH #1/A DQH 402 O24  8fen #2/A GLN 242 CD     -0.390    3.550
    

  
34 contacts  

> ui tool show H-Bonds

> hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent
> true log true
    
    
    Finding intermodel H-bonds
    Finding intramodel H-bonds
    Constraints relaxed by 0.4 angstroms and 20 degrees
    Models used:
    	1 DQH
    	2 8fen
    
    8 H-bonds
    H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
    DQH #1/A DQH 402 O24   8fen #2/A GLN 242 OE1  no hydrogen             2.622  N/A
    DQH #1/A DQH 402 O27   8fen #2/A THR 143 OG1  no hydrogen             2.279  N/A
    DQH #1/A DQH 402 O27   8fen #2/A PRO 205 O    no hydrogen             3.495  N/A
    DQH #1/A DQH 402 O30   DQH #1/A DQH 402 O13   no hydrogen             2.654  N/A
    DQH #1/A DQH 402 O30   8fen #2/A TYR 178 OH   no hydrogen             3.163  N/A
    8fen #2/A ALA 144 N    DQH #1/A DQH 402 O27   8fen #2/A ALA 144 H     2.812  2.183
    8fen #2/A ASN 148 ND2  DQH #1/A DQH 402 O24   8fen #2/A ASN 148 HD21  2.842  2.175
    8fen #2/A TYR 178 OH   DQH #1/A DQH 402 O13   8fen #2/A TYR 178 HH    2.736  2.010
    

  
8 hydrogen bonds found  

> close #4.1

> close #3-4

> ui tool show H-Bonds

> hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent
> true log true
    
    
    Finding intermodel H-bonds
    Finding intramodel H-bonds
    Constraints relaxed by 0.4 angstroms and 20 degrees
    Models used:
    	1 DQH
    	2 8fen
    
    8 H-bonds
    H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
    DQH #1/A DQH 402 O24   8fen #2/A GLN 242 OE1  no hydrogen             2.622  N/A
    DQH #1/A DQH 402 O27   8fen #2/A THR 143 OG1  no hydrogen             2.279  N/A
    DQH #1/A DQH 402 O27   8fen #2/A PRO 205 O    no hydrogen             3.495  N/A
    DQH #1/A DQH 402 O30   DQH #1/A DQH 402 O13   no hydrogen             2.654  N/A
    DQH #1/A DQH 402 O30   8fen #2/A TYR 178 OH   no hydrogen             3.163  N/A
    8fen #2/A ALA 144 N    DQH #1/A DQH 402 O27   8fen #2/A ALA 144 H     2.812  2.183
    8fen #2/A ASN 148 ND2  DQH #1/A DQH 402 O24   8fen #2/A ASN 148 HD21  2.842  2.175
    8fen #2/A TYR 178 OH   DQH #1/A DQH 402 O13   8fen #2/A TYR 178 HH    2.736  2.010
    

  
8 hydrogen bonds found  

> close #3.1

> view matrix camera
> 0.61601,0.61631,-0.49061,16.229,0.423,-0.78419,-0.454,-5.2541,-0.66454,0.07214,-0.74377,-40.779

> swapaa interactive #2:148 Cys

8fen #2/A ASN 148: phi -117.1, psi 19.0 trans  
Changed 9 bond radii  

> select #2:148

14 atoms, 13 bonds, 1 residue, 1 model selected  

> ~label (#!2 & sel) residues

> close session

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250212_8FEN_DHM_A1model3.cxs"

opened ChimeraX session  

> ui tool show "Side View"

> hide sel surfaces

> view matrix camera
> 0.61601,0.61631,-0.49061,16.229,0.423,-0.78419,-0.454,-5.2541,-0.66454,0.07214,-0.74377,-40.779

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Showing
> effect of H bonds/8fen_DQH_base.cxs"

opened ChimeraX session  

> addh #1

Summary of feedback from adding hydrogens to DQH #1  
---  
notes | Chain-initial residues that are actual N termini:   
Chain-initial residues that are not actual N termini:  
Chain-final residues that are actual C termini:  
Chain-final residues that are not actual C termini:  
1 hydrogen bonds  
12 hydrogens added  
  

> close session

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Showing
> effect of H bonds/8fen_DQH_base.cxs"

opened ChimeraX session  

> select up

2 atoms, 1 bond, 1 residue, 1 model selected  

> select up

22 atoms, 24 bonds, 1 residue, 1 model selected  

> ui tool show H-Bonds

> hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent
> true log true
    
    
    Finding intermodel H-bonds
    Finding intramodel H-bonds
    Constraints relaxed by 0.4 angstroms and 20 degrees
    Models used:
    	1 DQH
    	2 8fen
    
    8 H-bonds
    H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
    DQH #1/A DQH 402 O24   8fen #2/A GLN 242 OE1  no hydrogen             2.622  N/A
    DQH #1/A DQH 402 O27   8fen #2/A THR 143 OG1  no hydrogen             2.279  N/A
    DQH #1/A DQH 402 O27   8fen #2/A PRO 205 O    no hydrogen             3.495  N/A
    DQH #1/A DQH 402 O30   DQH #1/A DQH 402 O13   no hydrogen             2.654  N/A
    DQH #1/A DQH 402 O30   8fen #2/A TYR 178 OH   no hydrogen             3.163  N/A
    8fen #2/A ALA 144 N    DQH #1/A DQH 402 O27   8fen #2/A ALA 144 H     2.812  2.183
    8fen #2/A ASN 148 ND2  DQH #1/A DQH 402 O24   8fen #2/A ASN 148 HD21  2.842  2.175
    8fen #2/A TYR 178 OH   DQH #1/A DQH 402 O13   8fen #2/A TYR 178 HH    2.736  2.010
    

  
8 hydrogen bonds found  

> close #3

> addh #1

Summary of feedback from adding hydrogens to DQH #1  
---  
notes | Chain-initial residues that are actual N termini:   
Chain-initial residues that are not actual N termini:  
Chain-final residues that are actual C termini:  
Chain-final residues that are not actual C termini:  
1 hydrogen bonds  
12 hydrogens added  
  

> select #1

34 atoms, 36 bonds, 1 residue, 1 model selected  

> ui tool show H-Bonds

> hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent
> true log true
    
    
    Finding intermodel H-bonds
    Finding intramodel H-bonds
    Constraints relaxed by 0.4 angstroms and 20 degrees
    Models used:
    	1 DQH
    	2 8fen
    
    6 H-bonds
    H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
    DQH #1/A DQH 402 O27   8fen #2/A PRO 205 O   DQH #1/A DQH 402 H27    3.495  2.759
    DQH #1/A DQH 402 O30   DQH #1/A DQH 402 O13  DQH #1/A DQH 402 H30    2.654  1.880
    DQH #1/A DQH 402 O30   8fen #2/A TYR 178 OH  DQH #1/A DQH 402 H30    3.163  2.352
    8fen #2/A ALA 144 N    DQH #1/A DQH 402 O27  8fen #2/A ALA 144 H     2.812  2.183
    8fen #2/A ASN 148 ND2  DQH #1/A DQH 402 O24  8fen #2/A ASN 148 HD21  2.842  2.175
    8fen #2/A TYR 178 OH   DQH #1/A DQH 402 O13  8fen #2/A TYR 178 HH    2.736  2.010
    

  
6 hydrogen bonds found  

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQH_base.cxs"

opened ChimeraX session  

> open
> /Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/A1-AlphaFold_Heidi_A1_repeat_1a660/Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb

Chain information for
Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb
#3  
---  
Chain | Description  
A | No description available  
  
Computing secondary structure  

> rename #3 A1

> matchmaker #3 to #1

No matrix compatible with both reference structure and all match structures  

> matchmaker #3 to #2

Computing secondary structure  
Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8fen, chain A (#2) with A1, chain A (#3), sequence alignment score
= 1522.3  
RMSD between 307 pruned atom pairs is 0.625 angstroms; (across all 325 pairs:
1.244)  
  

> close #2

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHQ_A1.cxs"

> select #138

Nothing selected  

> select #2:138

Nothing selected  

> select #3:138

8 atoms, 7 bonds, 1 residue, 1 model selected  

> label sel text "{0.name} {0.number}{0.insertion_code}"

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHQ_A1.cxs"

> swapaa interactive #3:138 Cys

A1 #3/A ASN 138: phi -130.5, psi 2.4 trans  
Changed 9 bond radii  

> swapaa #!3/A:138 Cys criteria 1 rotLib Dunbrack

Using Dunbrack library  
A1 #!3/A ASN 138: phi -130.5, psi 2.4 trans  
Applying CYS rotamer (chi angles: -61.9) to A1 #!3/A CYS 138  

> select up

2 atoms, 1 bond, 1 residue, 1 model selected  

> select up

22 atoms, 24 bonds, 1 residue, 1 model selected  

> ui tool show H-Bonds

> hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent
> true log true
    
    
    Finding intermodel H-bonds
    Finding intramodel H-bonds
    Constraints relaxed by 0.4 angstroms and 20 degrees
    Models used:
    	1 DQH
    	3 A1
    
    10 H-bonds
    H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
    DQH #1/A DQH 402 O24  A1 #3/A GLN 232 OE1   no hydrogen  2.563  N/A
    DQH #1/A DQH 402 O27  A1 #3/A SER 133 OG    no hydrogen  2.619  N/A
    DQH #1/A DQH 402 O29  A1 #3/A THR 213 OG1   no hydrogen  2.989  N/A
    DQH #1/A DQH 402 O30  DQH #1/A DQH 402 O13  no hydrogen  2.654  N/A
    DQH #1/A DQH 402 O30  A1 #3/A TYR 168 OH    no hydrogen  3.188  N/A
    A1 #3/A SER 133 OG    DQH #1/A DQH 402 O13  no hydrogen  2.808  N/A
    A1 #3/A SER 133 OG    DQH #1/A DQH 402 O27  no hydrogen  2.619  N/A
    A1 #3/A GLY 135 N     DQH #1/A DQH 402 O27  no hydrogen  3.284  N/A
    A1 #3/A TYR 168 OH    DQH #1/A DQH 402 O13  no hydrogen  2.883  N/A
    A1 #3/A THR 213 OG1   DQH #1/A DQH 402 O29  no hydrogen  2.989  N/A
    

  
10 hydrogen bonds found  

> close session

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHQ_A1.cxs" format session

opened ChimeraX session  

> swapaa interactive #3:138 Cys

A1 #3/A ASN 138: phi -130.5, psi 2.4 trans  
Changed 9 bond radii  

> hbonds #!3 & ~#!3/A:138 & ~solvent reveal true restrict #3.2 & ~@c,ca,n

0 hydrogen bonds found  

> clashes #!3 & ~#!3/A:138 & ~solvent radius 0.075 reveal true restrict #3.2 &
> ~@c,ca,n

4 clashes  

> hbonds #!3 & ~#!3/A:138 & ~solvent reveal true restrict #3.2 & ~@c,ca,n

0 hydrogen bonds found  

> clashes #!3 & ~#!3/A:138 & ~solvent radius 0.075 reveal true restrict #3.2 &
> ~@c,ca,n

4 clashes  

> swapaa #!3/A:138 Cys criteria 2 rotLib Dunbrack

Using Dunbrack library  
A1 #!3/A ASN 138: phi -130.5, psi 2.4 trans  
Applying CYS rotamer (chi angles: 66.3) to A1 #!3/A CYS 138  

> select #1/A:402@C17

1 atom, 1 residue, 1 model selected  

> select up

22 atoms, 24 bonds, 1 residue, 1 model selected  

> close #4

> close #2

> swapaa interactive #3:138 Cys

A1 #3/A CYS 138: phi -130.5, psi 2.4 trans  
Changed 9 bond radii  

> swapaa #!3/A:138 Cys criteria 2 rotLib Dunbrack

Using Dunbrack library  
A1 #!3/A CYS 138: phi -130.5, psi 2.4 trans  
Applying CYS rotamer (chi angles: 66.3) to A1 #!3/A CYS 138  

> select #3:138

6 atoms, 5 bonds, 1 residue, 1 model selected  

> show sel atoms

> ~label sel residues

> label sel text "{0.name} {0.number}{0.insertion_code}"

> select #3/A:147@OH

1 atom, 1 residue, 1 model selected  

> select up

12 atoms, 12 bonds, 1 residue, 1 model selected  

> hide sel atoms

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHQ_A1mut.cxs"

> close session

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQH_base.cxs"

opened ChimeraX session  

> open
> /Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/A1*-AlphaFold_test_30028_A1*/test_30028_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb

Chain information for
test_30028_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3  
---  
Chain | Description  
A | No description available  
  
Computing secondary structure  

> rename #3 to A1*

Expected a keyword  

> rename #3 to A1star

Expected a keyword  

> rename #3 A1*

> matchmaker #3 to #

Invalid "to" argument: invalid atoms specifier  

> matchmaker #3 to #2

Computing secondary structure  
Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8fen, chain A (#2) with A1*, chain A (#3), sequence alignment score
= 1542.4  
RMSD between 312 pruned atom pairs is 0.596 angstroms; (across all 325 pairs:
0.914)  
  

> close #2

> select #3:138

9 atoms, 8 bonds, 1 residue, 1 model selected  

> label sel text "{0.name} {0.number}{0.insertion_code}"

> select #3:136

6 atoms, 5 bonds, 1 residue, 1 model selected  

> label sel text "{0.name} {0.number}{0.insertion_code}"

> select #3:138

9 atoms, 8 bonds, 1 residue, 1 model selected  

> ~label sel residues

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHQ_A1*.cxs"

> swapaa interactive #3:136 Asn

A1* #3/A CYS 136: phi -129.7, psi 3.1 trans  
Changed 180 bond radii  
No rotamers selected. Click the 'Calculate' button (not 'OK') to add a column
to the table.  

> swapaa #!3/A:136 Asn criteria
> 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36
> rotLib Dunbrack

Using Dunbrack library  
A1* #!3/A CYS 136: phi -129.7, psi 3.1 trans  
Applying ASN rotamer (chi angles: 62.9 6.5) to A1* #!3/A ASN 136 using alt loc
A  
Applying ASN rotamer (chi angles: -66.2 -64.3) to A1* #!3/A ASN 136 using alt
loc B  
Applying ASN rotamer (chi angles: 62.9 34.7) to A1* #!3/A ASN 136 using alt
loc C  
Applying ASN rotamer (chi angles: 62.9 -21.7) to A1* #!3/A ASN 136 using alt
loc D  
Applying ASN rotamer (chi angles: -66.2 -36.5) to A1* #!3/A ASN 136 using alt
loc E  
Applying ASN rotamer (chi angles: -66.2 -90.0) to A1* #!3/A ASN 136 using alt
loc F  
Applying ASN rotamer (chi angles: 62.9 -50.3) to A1* #!3/A ASN 136 using alt
loc G  
Applying ASN rotamer (chi angles: 62.9 63.1) to A1* #!3/A ASN 136 using alt
loc H  
Applying ASN rotamer (chi angles: -66.2 -9.0) to A1* #!3/A ASN 136 using alt
loc I  
Applying ASN rotamer (chi angles: -66.2 115.3) to A1* #!3/A ASN 136 using alt
loc J  
Applying ASN rotamer (chi angles: -163.1 38.6) to A1* #!3/A ASN 136 using alt
loc K  
Applying ASN rotamer (chi angles: -66.2 87.6) to A1* #!3/A ASN 136 using alt
loc L  
Applying ASN rotamer (chi angles: -66.2 142.5) to A1* #!3/A ASN 136 using alt
loc M  
Applying ASN rotamer (chi angles: 62.9 -79.2) to A1* #!3/A ASN 136 using alt
loc N  
Applying ASN rotamer (chi angles: 62.9 92.2) to A1* #!3/A ASN 136 using alt
loc O  
Applying ASN rotamer (chi angles: -163.1 65.5) to A1* #!3/A ASN 136 using alt
loc P  
Applying ASN rotamer (chi angles: -163.1 11.8) to A1* #!3/A ASN 136 using alt
loc Q  
Applying ASN rotamer (chi angles: -66.2 23.1) to A1* #!3/A ASN 136 using alt
loc R  
Applying ASN rotamer (chi angles: -66.2 57.6) to A1* #!3/A ASN 136 using alt
loc S  
Applying ASN rotamer (chi angles: -66.2 -117.2) to A1* #!3/A ASN 136 using alt
loc T  
Applying ASN rotamer (chi angles: -66.2 171.0) to A1* #!3/A ASN 136 using alt
loc U  
Applying ASN rotamer (chi angles: -163.1 94.1) to A1* #!3/A ASN 136 using alt
loc V  
Applying ASN rotamer (chi angles: 62.9 -109.5) to A1* #!3/A ASN 136 using alt
loc W  
Applying ASN rotamer (chi angles: -163.1 -17.0) to A1* #!3/A ASN 136 using alt
loc X  
Applying ASN rotamer (chi angles: 62.9 122.3) to A1* #!3/A ASN 136 using alt
loc Y  
Applying ASN rotamer (chi angles: -163.1 -111.7) to A1* #!3/A ASN 136 using
alt loc Z  
Applying ASN rotamer (chi angles: -163.1 -140.1) to A1* #!3/A ASN 136 using
alt loc a  
Applying ASN rotamer (chi angles: -163.1 -83.3) to A1* #!3/A ASN 136 using alt
loc b  
Applying ASN rotamer (chi angles: -66.2 -155.4) to A1* #!3/A ASN 136 using alt
loc c  
Applying ASN rotamer (chi angles: 62.9 -141.9) to A1* #!3/A ASN 136 using alt
loc d  
Applying ASN rotamer (chi angles: -163.1 -51.4) to A1* #!3/A ASN 136 using alt
loc e  
Applying ASN rotamer (chi angles: -163.1 -169.1) to A1* #!3/A ASN 136 using
alt loc f  
Applying ASN rotamer (chi angles: 62.9 155.0) to A1* #!3/A ASN 136 using alt
loc g  
Applying ASN rotamer (chi angles: 62.9 -173.1) to A1* #!3/A ASN 136 using alt
loc h  
Applying ASN rotamer (chi angles: -163.1 124.9) to A1* #!3/A ASN 136 using alt
loc i  
Applying ASN rotamer (chi angles: -163.1 159.7) to A1* #!3/A ASN 136 using alt
loc j  

> swapaa interactive #3:136 Asn

A1* #3/A ASN 136: phi -129.7, psi 3.1 trans  
Changed 180 bond radii  

> clashes #!3 & ~#!3/A:136 & ~solvent radius 0.075 reveal true restrict #3.2 &
> ~@c,ca,n

145 clashes  

> swapaa #!3/A:136 Asn criteria 1 rotLib Dunbrack

Using Dunbrack library  
A1* #!3/A ASN 136: phi -129.7, psi 3.1 trans  
Applying ASN rotamer (chi angles: 62.9 6.5) to A1* #!3/A ASN 136  

> select up

2 atoms, 1 bond, 1 residue, 1 model selected  

> select up

22 atoms, 24 bonds, 1 residue, 1 model selected  

> close #2

> rename #3 A1*mut

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHQ_A1*mut.cxs"

> ui tool show H-Bonds

> hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent
> true log true
    
    
    Finding intermodel H-bonds
    Finding intramodel H-bonds
    Constraints relaxed by 0.4 angstroms and 20 degrees
    Models used:
    	1 DQH
    	3 A1*mut
    
    10 H-bonds
    H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
    DQH #1/A DQH 402 O24     A1*mut #3/A GLN 230 OE1  no hydrogen  2.968  N/A
    DQH #1/A DQH 402 O27     A1*mut #3/A SER 131 OG   no hydrogen  2.492  N/A
    DQH #1/A DQH 402 O29     A1*mut #3/A THR 211 OG1  no hydrogen  2.856  N/A
    DQH #1/A DQH 402 O30     DQH #1/A DQH 402 O13     no hydrogen  2.654  N/A
    DQH #1/A DQH 402 O30     A1*mut #3/A TYR 166 OH   no hydrogen  3.239  N/A
    A1*mut #3/A SER 131 OG   DQH #1/A DQH 402 O13     no hydrogen  2.787  N/A
    A1*mut #3/A SER 131 OG   DQH #1/A DQH 402 O27     no hydrogen  2.492  N/A
    A1*mut #3/A GLY 133 N    DQH #1/A DQH 402 O27     no hydrogen  3.339  N/A
    A1*mut #3/A TYR 166 OH   DQH #1/A DQH 402 O13     no hydrogen  2.862  N/A
    A1*mut #3/A THR 211 OG1  DQH #1/A DQH 402 O29     no hydrogen  2.856  N/A
    

  
10 hydrogen bonds found  

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHQ_A1*mut_Hbondds.cxs"

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHQ_A1*.cxs"

opened ChimeraX session  

> select #1/A:402@C19

1 atom, 1 residue, 1 model selected  

> select up

22 atoms, 24 bonds, 1 residue, 1 model selected  

> select up

2723 atoms, 2784 bonds, 354 residues, 2 models selected  

> select down

22 atoms, 24 bonds, 1 residue, 1 model selected  

> ui tool show H-Bonds

> hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent
> true log true
    
    
    Finding intermodel H-bonds
    Finding intramodel H-bonds
    Constraints relaxed by 0.4 angstroms and 20 degrees
    Models used:
    	1 DQH
    	3 A1*
    
    12 H-bonds
    H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
    DQH #1/A DQH 402 O24  A1* #3/A GLN 230 OE1  no hydrogen  2.968  N/A
    DQH #1/A DQH 402 O27  A1* #3/A SER 131 OG   no hydrogen  2.492  N/A
    DQH #1/A DQH 402 O29  A1* #3/A THR 211 OG1  no hydrogen  2.856  N/A
    DQH #1/A DQH 402 O30  DQH #1/A DQH 402 O13  no hydrogen  2.654  N/A
    DQH #1/A DQH 402 O30  A1* #3/A TYR 166 OH   no hydrogen  3.239  N/A
    A1* #3/A SER 131 OG   DQH #1/A DQH 402 O13  no hydrogen  2.787  N/A
    A1* #3/A SER 131 OG   DQH #1/A DQH 402 O27  no hydrogen  2.492  N/A
    A1* #3/A GLY 133 N    DQH #1/A DQH 402 O27  no hydrogen  3.339  N/A
    A1* #3/A CYS 136 SG   DQH #1/A DQH 402 O23  no hydrogen  2.289  N/A
    A1* #3/A CYS 136 SG   DQH #1/A DQH 402 O24  no hydrogen  3.105  N/A
    A1* #3/A TYR 166 OH   DQH #1/A DQH 402 O13  no hydrogen  2.862  N/A
    A1* #3/A THR 211 OG1  DQH #1/A DQH 402 O29  no hydrogen  2.856  N/A
    

  
12 hydrogen bonds found  

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHQ_A1*_Hbonds.cxs"

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHQ_A1.cxs"

opened ChimeraX session  

> select #1/A:402@O23

1 atom, 1 residue, 1 model selected  

> ui tool show "Change Chain IDs"

> ui tool show "Build Structure"

> build modify #1/A:402@O23 O 2 geometry tetrahedral resName UNL

> close session

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHQ_A1.cxs"

opened ChimeraX session  

> select #1/A:402@O23

1 atom, 1 residue, 1 model selected  

> ui tool show "Build Structure"

> build modify #1/A:402@O23 H 1 name H1 resName UNL

> ui tool show "Build Structure"

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHK_A1.cxs"

> swapaa interactive #3:138 Cys

A1 #3/A ASN 138: phi -130.5, psi 2.4 trans  
Changed 9 bond radii  

> swapaa #!3/A:138 Cys criteria 2 rotLib Dunbrack

Using Dunbrack library  
A1 #!3/A ASN 138: phi -130.5, psi 2.4 trans  
Applying CYS rotamer (chi angles: 66.3) to A1 #!3/A CYS 138  

> select #3:138

6 atoms, 5 bonds, 1 residue, 1 model selected  

> ~label sel residues

> label sel text "{0.name} {0.number}{0.insertion_code}"

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHK_A1mut.cxs"

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHQ_A1*.cxs"

opened ChimeraX session  

> select #1/A:402@O23

1 atom, 1 residue, 1 model selected  

> ui tool show "Build Structure"

> build modify #1/A:402@O23 H 1 name H1 resName UNL

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHK_A1*.cxs"

> swapaa interactive #3:136 Asn

A1* #3/A CYS 136: phi -129.7, psi 3.1 trans  
Changed 180 bond radii  

> swapaa #!3/A:136 Asn criteria 1 rotLib Dunbrack

Using Dunbrack library  
A1* #!3/A CYS 136: phi -129.7, psi 3.1 trans  
Applying ASN rotamer (chi angles: 62.9 6.5) to A1* #!3/A ASN 136  

> select #3:136

8 atoms, 7 bonds, 1 residue, 1 model selected  

> ~label sel residues

> label sel text "{0.name} {0.number}{0.insertion_code}"

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHK_A1*mut.cxs"

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best
> model)/DHM_manualdock/250212_8FEN_DHM_finalmanualdock.cxs"

opened ChimeraX session  

> rename #2 DHM

> select up

2 atoms, 1 bond, 1 residue, 1 model selected  

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Showing
> effect of H bonds/8fen_DHQ_DHMmanualdock.cxs"

> close #1

> select #2/?:1@C6

1 atom, 1 residue, 1 model selected  

> select up

35 atoms, 37 bonds, 1 residue, 1 model selected  

> ui tool show H-Bonds

> hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent
> true log true
    
    
    Finding intermodel H-bonds
    Finding intramodel H-bonds
    Constraints relaxed by 0.4 angstroms and 20 degrees
    Models used:
    	2 DHM
    	3 Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb
    
    9 H-bonds
    H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
    DHM #2/? UNL 1 O4                                                                              DHM #2/? UNL 1 O3                                                                              DHM #2/? UNL 1 H8   2.598  1.776
    DHM #2/? UNL 1 O5                                                                              Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A GLN 232 OE1  DHM #2/? UNL 1 H9   3.020  2.156
    DHM #2/? UNL 1 O7                                                                              Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A THR 213 OG1  DHM #2/? UNL 1 H11  2.824  2.054
    Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A SER 133 OG   DHM #2/? UNL 1 O2                                                                              no hydrogen         2.497  N/A
    Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A SER 133 OG   DHM #2/? UNL 1 O3                                                                              no hydrogen         3.072  N/A
    Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A GLY 135 N    DHM #2/? UNL 1 O2                                                                              no hydrogen         3.218  N/A
    Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A TYR 168 OH   DHM #2/? UNL 1 O3                                                                              no hydrogen         3.037  N/A
    Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A THR 213 OG1  DHM #2/? UNL 1 O7                                                                              no hydrogen         2.824  N/A
    Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A GLN 232 N    DHM #2/? UNL 1 O5                                                                              no hydrogen         3.217  N/A
    

  
9 hydrogen bonds found  

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best
> model)/DHM_manualdock/250212_8FEN_DHM_manualdock_torsion.cxs"

opened ChimeraX session  

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best
> model)/DHM_manualdock/250212_8FEN_DHM_finalmanualdock.cxs"

opened ChimeraX session  

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Showing
> effect of H bonds/8fen_DHQ_DHMmanualdock.cxs"

opened ChimeraX session  

> close #1

> rename #3 A1

> select up

2 atoms, 1 bond, 1 residue, 1 model selected  

> select up

35 atoms, 37 bonds, 1 residue, 1 model selected  

> ui tool show H-Bonds

> hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent
> true log true
    
    
    Finding intermodel H-bonds
    Finding intramodel H-bonds
    Constraints relaxed by 0.4 angstroms and 20 degrees
    Models used:
    	2 DHM
    	3 A1
    
    9 H-bonds
    H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
    DHM #2/? UNL 1 O4    DHM #2/? UNL 1 O3    DHM #2/? UNL 1 H8   2.598  1.776
    DHM #2/? UNL 1 O5    A1 #3/A GLN 232 OE1  DHM #2/? UNL 1 H9   3.020  2.156
    DHM #2/? UNL 1 O7    A1 #3/A THR 213 OG1  DHM #2/? UNL 1 H11  2.824  2.054
    A1 #3/A SER 133 OG   DHM #2/? UNL 1 O2    no hydrogen         2.497  N/A
    A1 #3/A SER 133 OG   DHM #2/? UNL 1 O3    no hydrogen         3.072  N/A
    A1 #3/A GLY 135 N    DHM #2/? UNL 1 O2    no hydrogen         3.218  N/A
    A1 #3/A TYR 168 OH   DHM #2/? UNL 1 O3    no hydrogen         3.037  N/A
    A1 #3/A THR 213 OG1  DHM #2/? UNL 1 O7    no hydrogen         2.824  N/A
    A1 #3/A GLN 232 N    DHM #2/? UNL 1 O5    no hydrogen         3.217  N/A
    

  
9 hydrogen bonds found  

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Showing
> effect of H bonds/8fen_DHQ_DHMmanualdock_Hbonds.cxs"

> ui mousemode right "move picked models"

> ui mousemode right "translate selected atoms"

> ui mousemode right "rotate selected models"

> view matrix models
> #2,0.78526,-0.3061,0.53821,51.035,-0.32322,-0.94407,-0.065337,26.485,0.5281,-0.12265,-0.84028,9.4542

> close #1

> view matrix models
> #2,0.76165,-0.30442,0.57203,50.969,-0.37399,-0.92742,0.004406,26.349,0.52918,-0.21729,-0.82022,9.4166

> ui tool show H-Bonds

> hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent
> true log true
    
    
    Finding intermodel H-bonds
    Finding intramodel H-bonds
    Constraints relaxed by 0.4 angstroms and 20 degrees
    Models used:
    	2 DHM
    	3 A1
    
    10 H-bonds
    H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
    DHM #2/? UNL 1 O4    DHM #2/? UNL 1 O3    DHM #2/? UNL 1 H8   2.598  1.776
    DHM #2/? UNL 1 O4    A1 #3/A TYR 168 OH   DHM #2/? UNL 1 H8   3.254  2.506
    DHM #2/? UNL 1 O5    A1 #3/A GLN 232 OE1  DHM #2/? UNL 1 H9   3.034  2.117
    DHM #2/? UNL 1 O7    A1 #3/A THR 213 OG1  DHM #2/? UNL 1 H11  2.800  2.013
    A1 #3/A SER 133 OG   DHM #2/? UNL 1 O2    no hydrogen         2.335  N/A
    A1 #3/A SER 133 OG   DHM #2/? UNL 1 O3    no hydrogen         2.832  N/A
    A1 #3/A GLY 135 N    DHM #2/? UNL 1 O2    no hydrogen         2.989  N/A
    A1 #3/A TYR 168 OH   DHM #2/? UNL 1 O3    no hydrogen         2.772  N/A
    A1 #3/A THR 213 OG1  DHM #2/? UNL 1 O7    no hydrogen         2.800  N/A
    A1 #3/A GLN 232 N    DHM #2/? UNL 1 O5    no hydrogen         3.195  N/A
    

  
10 hydrogen bonds found  

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Showing
> effect of H bonds/8fen_DHQ_DHMmanualdockrot_Hbonds.cxs"

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQH_base.cxs"

opened ChimeraX session  

> select #1/A:402@C16

1 atom, 1 residue, 1 model selected  

> ui tool show "Build Structure"

> select #1/A:402@C17

1 atom, 1 residue, 1 model selected  

> select up

22 atoms, 24 bonds, 1 residue, 1 model selected  

> addh #1

Summary of feedback from adding hydrogens to DQH #1  
---  
notes | Chain-initial residues that are actual N termini:   
Chain-initial residues that are not actual N termini:  
Chain-final residues that are actual C termini:  
Chain-final residues that are not actual C termini:  
1 hydrogen bonds  
12 hydrogens added  
  

> select #1/A:402@H16

1 atom, 1 residue, 1 model selected  

> build modify #1/A:402@H16 O 2 geometry linear name O1 resName UNL

> select #1/A:402@H23

1 atom, 1 residue, 1 model selected  

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQHtoDHMlinearbond.cxs"

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQHtoDHM_Hbonds.cxs"

opened ChimeraX session  

> view matrix models
> #2,0.98629,0.083579,-0.14227,0.70391,-0.079822,0.9963,0.031922,4.0815,0.14442,-0.020128,0.98931,-7.3854

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQH_base.cxs"

opened ChimeraX session  

> select #1/A:402@C16

1 atom, 1 residue, 1 model selected  

> ui tool show "Selection Inspector"

> addh #1

Summary of feedback from adding hydrogens to DQH #1  
---  
notes | Chain-initial residues that are actual N termini:   
Chain-initial residues that are not actual N termini:  
Chain-final residues that are actual C termini:  
Chain-final residues that are not actual C termini:  
1 hydrogen bonds  
12 hydrogens added  
  

> select #1/A:402@H16

1 atom, 1 residue, 1 model selected  

> ui mousemode right translate

> close session

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQH_base.cxs"

opened ChimeraX session  

> addh #1

Summary of feedback from adding hydrogens to DQH #1  
---  
notes | Chain-initial residues that are actual N termini:   
Chain-initial residues that are not actual N termini:  
Chain-final residues that are actual C termini:  
Chain-final residues that are not actual C termini:  
1 hydrogen bonds  
12 hydrogens added  
  

> select #1/A:402@H16

1 atom, 1 residue, 1 model selected  

> ui tool show "Build Structure"

> build modify #1/A:402@H16 O 2 geometry trigonal name O1 resName UNL

> build modify #1/A:402@O1 O 2 geometry trigonal

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQHtoDHMtrigonalbond.cxs"

> select up

35 atoms, 37 bonds, 1 residue, 1 model selected  

> ui tool show H-Bonds

> hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent
> true log true
    
    
    Finding intermodel H-bonds
    Finding intramodel H-bonds
    Constraints relaxed by 0.4 angstroms and 20 degrees
    Models used:
    	1 DQH
    	2 8fen
    
    7 H-bonds
    H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
    DQH #1/A UNL 402 O27   8fen #2/A PRO 205 O   DQH #1/A UNL 402 H27    3.495  2.759
    DQH #1/A UNL 402 O30   DQH #1/A UNL 402 O13  DQH #1/A UNL 402 H30    2.654  1.880
    DQH #1/A UNL 402 O30   8fen #2/A TYR 178 OH  DQH #1/A UNL 402 H30    3.163  2.352
    8fen #2/A ALA 144 N    DQH #1/A UNL 402 O27  8fen #2/A ALA 144 H     2.812  2.183
    8fen #2/A ASN 148 ND2  DQH #1/A UNL 402 O24  8fen #2/A ASN 148 HD21  2.842  2.175
    8fen #2/A TYR 178 OH   DQH #1/A UNL 402 O13  8fen #2/A TYR 178 HH    2.736  2.010
    8fen #2/A GLN 242 N    DQH #1/A UNL 402 O1   8fen #2/A GLN 242 H     3.232  2.398
    

  
7 hydrogen bonds found  

> select #2:143

14 atoms, 13 bonds, 1 residue, 1 model selected  

> show sel atoms

> close #3

> select #1/A:402@H11

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #2/A:174@CG2

1 atom, 1 residue, 1 model selected  

> select #1/A:402@H30

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H1

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H29

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H5

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H15

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H2

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H23

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H19

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H10

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H24

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H27

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQHtoDHMtrigonalbond_Hdeleted.cxs"

> select up

2 atoms, 1 bond, 1 residue, 1 model selected  

> select up

23 atoms, 25 bonds, 1 residue, 1 model selected  

> ui tool show H-Bonds

> hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent
> true log true
    
    
    Finding intermodel H-bonds
    Finding intramodel H-bonds
    Constraints relaxed by 0.4 angstroms and 20 degrees
    Models used:
    	1 DQH
    	2 8fen
    
    10 H-bonds
    H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
    DQH #1/A UNL 402 O1    8fen #2/A GLN 242 OE1  no hydrogen             2.328  N/A
    DQH #1/A UNL 402 O24   8fen #2/A GLN 242 OE1  no hydrogen             2.622  N/A
    DQH #1/A UNL 402 O27   8fen #2/A THR 143 OG1  no hydrogen             2.279  N/A
    DQH #1/A UNL 402 O27   8fen #2/A PRO 205 O    no hydrogen             3.495  N/A
    DQH #1/A UNL 402 O30   DQH #1/A UNL 402 O13   no hydrogen             2.654  N/A
    DQH #1/A UNL 402 O30   8fen #2/A TYR 178 OH   no hydrogen             3.163  N/A
    8fen #2/A ALA 144 N    DQH #1/A UNL 402 O27   8fen #2/A ALA 144 H     2.812  2.183
    8fen #2/A ASN 148 ND2  DQH #1/A UNL 402 O24   8fen #2/A ASN 148 HD21  2.842  2.175
    8fen #2/A TYR 178 OH   DQH #1/A UNL 402 O13   8fen #2/A TYR 178 HH    2.736  2.010
    8fen #2/A GLN 242 N    DQH #1/A UNL 402 O1    8fen #2/A GLN 242 H     3.232  2.398
    

  
10 hydrogen bonds found  

> close session

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQH_base.cxs" format session

opened ChimeraX session  

> select #1/A:402@C16

1 atom, 1 residue, 1 model selected  

> addh #1

Summary of feedback from adding hydrogens to DQH #1  
---  
notes | Chain-initial residues that are actual N termini:   
Chain-initial residues that are not actual N termini:  
Chain-final residues that are actual C termini:  
Chain-final residues that are not actual C termini:  
1 hydrogen bonds  
12 hydrogens added  
  

> select #1/A:402@H16

1 atom, 1 residue, 1 model selected  

> ui tool show "Build Structure"

> build modify #1/A:402@H16 O 2 geometry tetrahedral name O1 resName UNL

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQHtoDHMtetrahedralbond.cxs"

> select #1/A:402@H19

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H23

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H2

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H15

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H10

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H11

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H30

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H5

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H29

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #2/A:32@HB

1 atom, 1 residue, 1 model selected  

> select #1/A:402@H1

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H27

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H24

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQHtoDHMtetrahedralbond_Hdeleted.cxs"

> select #1/A:402@C11

1 atom, 1 residue, 1 model selected  

> select up

23 atoms, 25 bonds, 1 residue, 1 model selected  

> select up

4985 atoms, 5046 bonds, 327 residues, 2 models selected  

> select down

23 atoms, 25 bonds, 1 residue, 2 models selected  

> ui tool show H-Bonds

> hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent
> true log true
    
    
    Finding intermodel H-bonds
    Finding intramodel H-bonds
    Constraints relaxed by 0.4 angstroms and 20 degrees
    Models used:
    	1 DQH
    	2 8fen
    
    10 H-bonds
    H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
    DQH #1/A UNL 402 O1    8fen #2/A GLN 242 OE1  no hydrogen             2.272  N/A
    DQH #1/A UNL 402 O24   8fen #2/A GLN 242 OE1  no hydrogen             2.622  N/A
    DQH #1/A UNL 402 O27   8fen #2/A THR 143 OG1  no hydrogen             2.279  N/A
    DQH #1/A UNL 402 O27   8fen #2/A PRO 205 O    no hydrogen             3.495  N/A
    DQH #1/A UNL 402 O30   DQH #1/A UNL 402 O13   no hydrogen             2.654  N/A
    DQH #1/A UNL 402 O30   8fen #2/A TYR 178 OH   no hydrogen             3.163  N/A
    8fen #2/A ALA 144 N    DQH #1/A UNL 402 O27   8fen #2/A ALA 144 H     2.812  2.183
    8fen #2/A ASN 148 ND2  DQH #1/A UNL 402 O24   8fen #2/A ASN 148 HD21  2.842  2.175
    8fen #2/A TYR 178 OH   DQH #1/A UNL 402 O13   8fen #2/A TYR 178 HH    2.736  2.010
    8fen #2/A GLN 242 N    DQH #1/A UNL 402 O1    8fen #2/A GLN 242 H     3.123  2.291
    

  
10 hydrogen bonds found  

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQHtoDHMlinearbond.cxs"

opened ChimeraX session  

> select #1/A:402@H15

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H19

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H23

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H29

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H2

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H11

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H30

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H1

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H5

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H27

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H10

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select #1/A:402@H24

1 atom, 1 residue, 1 model selected  

> delete atoms sel

> delete bonds sel

> select up

2 atoms, 1 bond, 1 residue, 1 model selected  

> select up

23 atoms, 25 bonds, 1 residue, 1 model selected  

> ui tool show H-Bonds

> hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent
> true log true
    
    
    Finding intermodel H-bonds
    Finding intramodel H-bonds
    Constraints relaxed by 0.4 angstroms and 20 degrees
    Models used:
    	1 DQH
    	2 8fen
    
    10 H-bonds
    H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
    DQH #1/A UNL 402 O1    8fen #2/A GLN 242 OE1  no hydrogen             2.328  N/A
    DQH #1/A UNL 402 O24   8fen #2/A GLN 242 OE1  no hydrogen             2.622  N/A
    DQH #1/A UNL 402 O27   8fen #2/A THR 143 OG1  no hydrogen             2.279  N/A
    DQH #1/A UNL 402 O27   8fen #2/A PRO 205 O    no hydrogen             3.495  N/A
    DQH #1/A UNL 402 O30   DQH #1/A UNL 402 O13   no hydrogen             2.654  N/A
    DQH #1/A UNL 402 O30   8fen #2/A TYR 178 OH   no hydrogen             3.163  N/A
    8fen #2/A ALA 144 N    DQH #1/A UNL 402 O27   8fen #2/A ALA 144 H     2.812  2.183
    8fen #2/A ASN 148 ND2  DQH #1/A UNL 402 O24   8fen #2/A ASN 148 HD21  2.842  2.175
    8fen #2/A TYR 178 OH   DQH #1/A UNL 402 O13   8fen #2/A TYR 178 HH    2.736  2.010
    8fen #2/A GLN 242 N    DQH #1/A UNL 402 O1    8fen #2/A GLN 242 H     3.232  2.398
    

  
10 hydrogen bonds found  

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQHtoDHMlinearbond_Hdeleted.cxs"

> close #3

> open
> /Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/A1-AlphaFold_Heidi_A1_repeat_1a660/Heidi_A1_repeat_1a660_scores_rank_001_alphafold2_ptm_model_3_seed_000.json

Traceback (most recent call last):  
File
"/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/open_command/dialog.py", line 334, in _qt_safe  
run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + (""  
File
"/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/core/commands/run.py", line 49, in run  
results = command.run(text, log=log, return_json=return_json)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File
"/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/core/commands/cli.py", line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File
"/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/open_command/cmd.py", line 132, in cmd_open  
models = Command(session, registry=registry).run(provider_cmd_text,
log=log)[0]  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File
"/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/core/commands/cli.py", line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File
"/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/open_command/cmd.py", line 215, in provider_open  
models, status = collated_open(session, None, [data], data_format,
_add_models,  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File
"/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/open_command/cmd.py", line 526, in collated_open  
return remember_data_format()  
^^^^^^^^^^^^^^^^^^^^^^  
File
"/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/open_command/cmd.py", line 497, in remember_data_format  
models, status = func(*func_args, **func_kw)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File
"/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/alphafold/__init__.py", line 129, in open  
pae = alphafold_pae(session, file = path, **kw)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File
"/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/alphafold/pae.py", line 1445, in alphafold_pae  
structure = _guess_pae_associated_structure(session, file)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File
"/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/alphafold/pae.py", line 1504, in
_guess_pae_associated_structure  
structs = [m for m in session.models.list(type = AtomicStructure)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File
"/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/alphafold/pae.py", line 1505, in   
if hasattr(m, 'filename') and dirname(m.filename) == dirname(pae_path)]  
^^^^^^^^^^^^^^^^^^^  
File "", line 152, in dirname  
TypeError: expected str, bytes or os.PathLike object, not NoneType  
  
TypeError: expected str, bytes or os.PathLike object, not NoneType  
  
File "", line 152, in dirname  
  
See log for complete Python traceback.  
  

> open
> /Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/A1-AlphaFold_Heidi_A1_repeat_1a660/Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb

Chain information for
Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb
#3  
---  
Chain | Description  
A | No description available  
  
Computing secondary structure  

> rename #3 A1

> matchmaker #3 to #2

Computing secondary structure  
Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8fen, chain A (#2) with A1, chain A (#3), sequence alignment score
= 1522.3  
RMSD between 307 pruned atom pairs is 0.625 angstroms; (across all 325 pairs:
1.244)  
  

> rename #1 DHM

> close #2

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHM_A1.cxs"

> swapaa interactive #3:138 Cys

A1 #3/A ASN 138: phi -130.5, psi 2.4 trans  
Changed 9 bond radii  

> swapaa #!3/A:138 Cys criteria 2 rotLib Dunbrack

Using Dunbrack library  
A1 #!3/A ASN 138: phi -130.5, psi 2.4 trans  
Applying CYS rotamer (chi angles: 66.3) to A1 #!3/A CYS 138  

> select #3:138

6 atoms, 5 bonds, 1 residue, 1 model selected  

> label sel text "{0.name} {0.number}{0.insertion_code}"

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHM_A1mut.cxs"

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQHtoDHMlinearbond.cxs"

opened ChimeraX session  

> open
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen
> and substrates/8fen_DQHtoDHMlinearbond_Hdeleted.cxs"

opened ChimeraX session  

> rename #1 DHM

> close #3

> open
> /Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/A1*-AlphaFold_test_30028_A1*/test_30028_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb

Chain information for
test_30028_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3  
---  
Chain | Description  
A | No description available  
  
Computing secondary structure  

> rename #3 A1*

> matchmaker #3 to #2

Computing secondary structure  
Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 8fen, chain A (#2) with A1*, chain A (#3), sequence alignment score
= 1542.4  
RMSD between 312 pruned atom pairs is 0.596 angstroms; (across all 325 pairs:
0.914)  
  

> close #2

> save
> "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried
> out using model 3 (best model)/250319_8FEN_DHM_A1*.cxs"


===== Log before crash end =====

Log:
Startup Messages  
---  
note | available bundle cache has not been initialized yet  
  
UCSF ChimeraX version: 1.9 (2024-12-11)  
© 2016-2024 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  




OpenGL version: 4.1 Metal - 88.1
OpenGL renderer: Apple M2 Pro
OpenGL vendor: Apple

Python: 3.11.4
Locale: UTF-8
Qt version: PyQt6 6.7.1, Qt 6.7.1
Qt runtime version: 6.7.3
Qt platform: cocoa
Hardware:

    Hardware Overview:

      Model Name: MacBook Pro
      Model Identifier: Mac14,9
      Model Number: Z17G00135D/A
      Chip: Apple M2 Pro
      Total Number of Cores: 10 (6 performance and 4 efficiency)
      Memory: 16 GB
      System Firmware Version: 10151.140.19
      OS Loader Version: 10151.140.19

Software:

    System Software Overview:

      System Version: macOS 14.6.1 (23G93)
      Kernel Version: Darwin 23.6.0
      Time since boot: 4 hours, 18 minutes

Graphics/Displays:

    Apple M2 Pro:

      Chipset Model: Apple M2 Pro
      Type: GPU
      Bus: Built-In
      Total Number of Cores: 16
      Vendor: Apple (0x106b)
      Metal Support: Metal 3
      Displays:
        PN-70TA3/B3:
          Resolution: 1920 x 1080 (1080p FHD - Full High Definition)
          UI Looks like: 1920 x 1080 @ 60.00Hz
          Main Display: Yes
          Mirror: On
          Mirror Status: Master Mirror
          Online: Yes
          Rotation: Supported
          Television: Yes
        Color LCD:
          Display Type: Built-in Liquid Retina XDR Display
          Resolution: 3024 x 1964 Retina
          Mirror: On
          Mirror Status: Hardware Mirror
          Online: Yes
          Automatically Adjust Brightness: Yes
          Connection Type: Internal


Installed Packages:
    alabaster: 1.0.0
    anyio: 4.7.0
    appdirs: 1.4.4
    appnope: 0.1.4
    asttokens: 3.0.0
    auditwheel: 6.1.0
    babel: 2.16.0
    beautifulsoup4: 4.12.3
    blockdiag: 3.0.0
    blosc2: 3.0.0
    build: 1.2.1
    certifi: 2023.11.17
    cftime: 1.6.4.post1
    charset-normalizer: 3.4.0
    ChimeraX-AddCharge: 1.5.18
    ChimeraX-AddH: 2.2.6
    ChimeraX-AlignmentAlgorithms: 2.0.2
    ChimeraX-AlignmentHdrs: 3.5
    ChimeraX-AlignmentMatrices: 2.1
    ChimeraX-Alignments: 2.16.1
    ChimeraX-AlphaFold: 1.0.1
    ChimeraX-AltlocExplorer: 1.1.2
    ChimeraX-AmberInfo: 1.0
    ChimeraX-Arrays: 1.1
    ChimeraX-Atomic: 1.58.8
    ChimeraX-AtomicLibrary: 14.1.11
    ChimeraX-AtomSearch: 2.0.1
    ChimeraX-AxesPlanes: 2.4
    ChimeraX-BasicActions: 1.1.2
    ChimeraX-BILD: 1.0
    ChimeraX-BlastProtein: 3.0.0
    ChimeraX-BondRot: 2.0.4
    ChimeraX-BugReporter: 1.0.1
    ChimeraX-BuildStructure: 2.13.1
    ChimeraX-Bumps: 1.0
    ChimeraX-BundleBuilder: 1.4.0
    ChimeraX-ButtonPanel: 1.0.1
    ChimeraX-CageBuilder: 1.0.1
    ChimeraX-CellPack: 1.0
    ChimeraX-Centroids: 1.4
    ChimeraX-ChangeChains: 1.1
    ChimeraX-CheckWaters: 1.4
    ChimeraX-ChemGroup: 2.0.1
    ChimeraX-Clashes: 2.3
    ChimeraX-ColorActions: 1.0.5
    ChimeraX-ColorGlobe: 1.0
    ChimeraX-ColorKey: 1.5.6
    ChimeraX-CommandLine: 1.2.5
    ChimeraX-ConnectStructure: 2.0.1
    ChimeraX-Contacts: 1.0.1
    ChimeraX-Core: 1.9
    ChimeraX-CoreFormats: 1.2
    ChimeraX-coulombic: 1.4.4
    ChimeraX-Crosslinks: 1.0
    ChimeraX-Crystal: 1.0
    ChimeraX-CrystalContacts: 1.0.1
    ChimeraX-DataFormats: 1.2.3
    ChimeraX-Dicom: 1.2.6
    ChimeraX-DistMonitor: 1.4.2
    ChimeraX-DockPrep: 1.1.3
    ChimeraX-Dssp: 2.0
    ChimeraX-EMDB-SFF: 1.0
    ChimeraX-ESMFold: 1.0
    ChimeraX-FileHistory: 1.0.1
    ChimeraX-FunctionKey: 1.0.1
    ChimeraX-Geometry: 1.3
    ChimeraX-gltf: 1.0
    ChimeraX-Graphics: 1.4.1
    ChimeraX-Hbonds: 2.5
    ChimeraX-Help: 1.3
    ChimeraX-HKCage: 1.3
    ChimeraX-IHM: 1.1
    ChimeraX-ImageFormats: 1.2
    ChimeraX-IMOD: 1.0
    ChimeraX-IO: 1.0.3
    ChimeraX-ItemsInspection: 1.0.1
    ChimeraX-IUPAC: 1.0
    ChimeraX-KVFinder: 1.2.1
    ChimeraX-Label: 1.1.14
    ChimeraX-ListInfo: 1.2.2
    ChimeraX-Log: 1.2
    ChimeraX-LookingGlass: 1.1
    ChimeraX-Maestro: 1.9.1
    ChimeraX-Map: 1.3
    ChimeraX-MapData: 2.0
    ChimeraX-MapEraser: 1.0.1
    ChimeraX-MapFilter: 2.0.1
    ChimeraX-MapFit: 2.0
    ChimeraX-MapSeries: 2.1.1
    ChimeraX-Markers: 1.0.1
    ChimeraX-Mask: 1.0.2
    ChimeraX-MatchMaker: 2.1.6
    ChimeraX-MCopy: 1.0
    ChimeraX-MDcrds: 2.7.2
    ChimeraX-MedicalToolbar: 1.1
    ChimeraX-Meeting: 1.0.1
    ChimeraX-MLP: 1.1.1
    ChimeraX-mmCIF: 2.14.2
    ChimeraX-MMTF: 2.2
    ChimeraX-ModelArchive: 1.0
    ChimeraX-Modeller: 1.5.18
    ChimeraX-ModelPanel: 1.5
    ChimeraX-ModelSeries: 1.0.1
    ChimeraX-Mol2: 2.0.3
    ChimeraX-Mole: 1.0
    ChimeraX-Morph: 1.0.2
    ChimeraX-MouseModes: 1.2
    ChimeraX-Movie: 1.0
    ChimeraX-MutationScores: 1.0
    ChimeraX-Neuron: 1.0
    ChimeraX-Nifti: 1.2
    ChimeraX-NMRSTAR: 1.0.2
    ChimeraX-NRRD: 1.2
    ChimeraX-Nucleotides: 2.0.3
    ChimeraX-OpenCommand: 1.14
    ChimeraX-OrthoPick: 1.0.1
    ChimeraX-PDB: 2.7.6
    ChimeraX-PDBBio: 1.0.1
    ChimeraX-PDBLibrary: 1.0.4
    ChimeraX-PDBMatrices: 1.0
    ChimeraX-PickBlobs: 1.0.1
    ChimeraX-Positions: 1.0
    ChimeraX-PresetMgr: 1.1.2
    ChimeraX-PubChem: 2.2
    ChimeraX-ReadPbonds: 1.0.1
    ChimeraX-Registration: 1.1.2
    ChimeraX-RemoteControl: 1.0
    ChimeraX-RenderByAttr: 1.6.2
    ChimeraX-RenumberResidues: 1.1
    ChimeraX-ResidueFit: 1.0.1
    ChimeraX-RestServer: 1.3.1
    ChimeraX-RNALayout: 1.0
    ChimeraX-RotamerLibMgr: 4.0
    ChimeraX-RotamerLibsDunbrack: 2.0
    ChimeraX-RotamerLibsDynameomics: 2.0
    ChimeraX-RotamerLibsRichardson: 2.0
    ChimeraX-SaveCommand: 1.5.1
    ChimeraX-SchemeMgr: 1.0
    ChimeraX-SDF: 2.0.2
    ChimeraX-Segger: 1.0
    ChimeraX-Segment: 1.0.1
    ChimeraX-Segmentations: 3.5.6
    ChimeraX-SelInspector: 1.0
    ChimeraX-SeqView: 2.14
    ChimeraX-Shape: 1.0.1
    ChimeraX-Shell: 1.0.1
    ChimeraX-Shortcuts: 1.2.0
    ChimeraX-ShowSequences: 1.0.3
    ChimeraX-SideView: 1.0.1
    ChimeraX-SimilarStructures: 1.0.1
    ChimeraX-Smiles: 2.1.2
    ChimeraX-SmoothLines: 1.0
    ChimeraX-SpaceNavigator: 1.0
    ChimeraX-StdCommands: 1.18.1
    ChimeraX-STL: 1.0.1
    ChimeraX-Storm: 1.0
    ChimeraX-StructMeasure: 1.2.1
    ChimeraX-Struts: 1.0.1
    ChimeraX-Surface: 1.0.1
    ChimeraX-SwapAA: 2.0.1
    ChimeraX-SwapRes: 2.5
    ChimeraX-TapeMeasure: 1.0
    ChimeraX-TaskManager: 1.0
    ChimeraX-Test: 1.0
    ChimeraX-Toolbar: 1.2.3
    ChimeraX-ToolshedUtils: 1.2.4
    ChimeraX-Topography: 1.0
    ChimeraX-ToQuest: 1.0
    ChimeraX-Tug: 1.0.1
    ChimeraX-UI: 1.41
    ChimeraX-Umap: 1.0
    ChimeraX-uniprot: 2.3.1
    ChimeraX-UnitCell: 1.0.1
    ChimeraX-ViewDockX: 1.4.4
    ChimeraX-VIPERdb: 1.0
    ChimeraX-Vive: 1.1
    ChimeraX-VolumeMenu: 1.0.1
    ChimeraX-vrml: 1.0
    ChimeraX-VTK: 1.0
    ChimeraX-WavefrontOBJ: 1.0
    ChimeraX-WebCam: 1.0.2
    ChimeraX-WebServices: 1.1.4
    ChimeraX-Zone: 1.0.1
    colorama: 0.4.6
    comm: 0.2.2
    contourpy: 1.3.1
    cxservices: 1.2.3
    cycler: 0.12.1
    Cython: 3.0.10
    debugpy: 1.8.9
    decorator: 5.1.1
    docutils: 0.21.2
    executing: 2.1.0
    filelock: 3.15.4
    fonttools: 4.55.3
    funcparserlib: 2.0.0a0
    glfw: 2.8.0
    grako: 3.16.5
    h11: 0.14.0
    h5py: 3.12.1
    html2text: 2024.2.26
    httpcore: 1.0.7
    httpx: 0.28.1
    idna: 3.10
    ihm: 1.3
    imagecodecs: 2024.6.1
    imagesize: 1.4.1
    ipykernel: 6.29.5
    ipython: 8.26.0
    ipywidgets: 8.1.5
    jedi: 0.19.1
    Jinja2: 3.1.4
    jupyter_client: 8.6.2
    jupyter_core: 5.7.2
    jupyterlab_widgets: 3.0.13
    kiwisolver: 1.4.7
    line_profiler: 4.1.3
    lxml: 5.2.2
    lz4: 4.3.3
    MarkupSafe: 3.0.2
    matplotlib: 3.9.2
    matplotlib-inline: 0.1.7
    msgpack: 1.0.8
    ndindex: 1.9.2
    nest-asyncio: 1.6.0
    netCDF4: 1.6.5
    networkx: 3.3
    nibabel: 5.2.0
    nptyping: 2.5.0
    numexpr: 2.10.2
    numpy: 1.26.4
    openvr: 1.26.701
    packaging: 23.2
    ParmEd: 4.2.2
    parso: 0.8.4
    pep517: 0.13.1
    pexpect: 4.9.0
    pillow: 10.4.0
    pip: 24.2
    pkginfo: 1.11.1
    platformdirs: 4.3.6
    prompt_toolkit: 3.0.48
    psutil: 6.0.0
    ptyprocess: 0.7.0
    pure_eval: 0.2.3
    py-cpuinfo: 9.0.0
    pycollada: 0.8
    pydicom: 2.4.4
    pyelftools: 0.31
    Pygments: 2.18.0
    pynmrstar: 3.3.4
    pynrrd: 1.0.0
    PyOpenGL: 3.1.7
    PyOpenGL-accelerate: 3.1.7
    pyopenxr: 1.0.3401
    pyparsing: 3.2.0
    pyproject_hooks: 1.2.0
    PyQt6-commercial: 6.7.1
    PyQt6-Qt6: 6.7.3
    PyQt6-WebEngine-commercial: 6.7.0
    PyQt6-WebEngine-Qt6: 6.7.3
    PyQt6-WebEngineSubwheel-Qt6: 6.7.3
    PyQt6_sip: 13.8.0
    python-dateutil: 2.9.0.post0
    pytz: 2024.2
    pyzmq: 26.2.0
    qtconsole: 5.5.2
    QtPy: 2.4.2
    qtshim: 1.0
    RandomWords: 0.4.0
    requests: 2.32.3
    scipy: 1.14.0
    setuptools: 72.1.0
    sfftk-rw: 0.8.1
    six: 1.16.0
    sniffio: 1.3.1
    snowballstemmer: 2.2.0
    sortedcontainers: 2.4.0
    soupsieve: 2.6
    Sphinx: 8.0.2
    sphinx-autodoc-typehints: 2.2.3
    sphinxcontrib-applehelp: 2.0.0
    sphinxcontrib-blockdiag: 3.0.0
    sphinxcontrib-devhelp: 2.0.0
    sphinxcontrib-htmlhelp: 2.1.0
    sphinxcontrib-jsmath: 1.0.1
    sphinxcontrib-qthelp: 2.0.0
    sphinxcontrib-serializinghtml: 2.0.0
    stack-data: 0.6.3
    superqt: 0.6.3
    tables: 3.10.1
    tcia_utils: 1.5.1
    tifffile: 2024.7.24
    tinyarray: 1.2.4
    tornado: 6.4.2
    traitlets: 5.14.3
    typing_extensions: 4.12.2
    tzdata: 2024.2
    urllib3: 2.2.3
    wcwidth: 0.2.13
    webcolors: 24.6.0
    wheel: 0.43.0
    wheel-filename: 1.4.1
    widgetsnbextension: 4.0.13

Change History (2)

comment:1 by Eric Pettersen, 7 months ago

Component: UnassignedWindow Toolkit
Owner: set to Tom Goddard
Platform: all
Project: ChimeraX
Status: newassigned
Summary: ChimeraX bug report submissionCrash on Mac waking from sleep

comment:2 by Eric Pettersen, 7 months ago

Resolution: duplicate
Status: assignedclosed
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